1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C19H32BNO6 — CID 67425036

IUPAC1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32BNO6/c1-9-24-15(22)13-10-11-21(16(23)25-17(2,3)4)12-14(13)20-26-18(5,6)19(7,8)27-20/h9-12H2,1-8H3
InChIKeyKQHDEZLGUZPPLF-UHFFFAOYSA-N
MW381.28 g/mol
LogP3.12
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 67425036) has the molecular formula C19H32BNO6 and a molecular weight of 381.28 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID67425036
Molecular FormulaC19H32BNO6
Molecular Weight381.28 g/mol
Exact Mass381.23
IUPAC Name1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32BNO6/c1-9-24-15(22)13-10-11-21(16(23)25-17(2,3)4)12-14(13)20-26-18(5,6)19(7,8)27-20/h9-12H2,1-8H3
InChIKeyKQHDEZLGUZPPLF-UHFFFAOYSA-N
XLogP3.12
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 67425036) is 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is CCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is KQHDEZLGUZPPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO6/c1-9-24-15(22)13-10-11-21(16(23)25-17(2,3)4)12-14(13)20-26-18(5,6)19(7,8)27-20/h9-12H2,1-8H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 381.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 67425036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).